InChI
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NOTE: Some operations require a "Security Token". To obtain a token please complete the registration process. Security Token is listed at Profile page.The following operations are supported. For a formal definition, please review the Service Description.
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CSIDToMol
Convert CSID to MOL. Security token is required to get access to this service. -
GenerateInChI
Generates InChI from structure provided in format defined by format parameter. -
GenerateInChIInfo
Generates InChI, InChIKey and AuxInfo from structure provided in format defined by format parameter. -
GenerateInChIKey
Generates InChIKey from structure provided in format defined by format parameter. -
InChIKeyToCSID
Convert InChIKey to ChemSpider ID. -
InChIKeyToInChI
Convert InChIKey to InChI. Internally searches InChIKey against ChemSpider database. -
InChIKeyToMol
Convert InChIKey to MOL. Internally searches InChIKey against ChemSpider database. -
InChIToCSID
Convert InChI to ChemSpider ID. -
InChIToInChIKey
Convert InChI to InChIKey. -
InChIToMol
Convert InChI to MOL. Uses OpenBabel internally. -
InChIToSMILES
Convert InChI to SMILES. Uses OpenBabel internally. -
IsValidInChIKey
Checks that specified argument is valid InChIKey. Works for v1.02b InChIKey only. -
MolToInChI
Convert MOL to InChI. Result is v1.02s InChI. -
MolToInChIKey
Convert MOL to InChIKey. Result is v1.02s InChIKey. -
ResolveInChIKey
Resolves InChIKey against ChemSpider database and returns result as specified by out_format parameter. -
SMILESToInChI
Convert SMILES to InChI. Result is v1.02s InChI.